2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 597957
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccn1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H20N6O3/c1-22(2)13-8-17(25)24(20-10-13)12-18(26)23(3)11-14-9-16(21-27-14)15-6-4-5-7-19-15/h4-10H,11-12H2,1-3H3
• InChIKey: VZCJAGJIWFOPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-methyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.582325
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06901623
• LogD (pH = 7.4): -0.06900765
• Log P: -0.06900753
• 摩尔折射率: 100.4194 cm^3
• 极化性: 38.121536 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -2.07
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 6